CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2082 (455)

Formula C₁₂H₈O₅

MW 232.19

InChIKey XPFCGZWOHNGDSP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.2534

PSA 72.81

MR 60.771

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.20809

PM7_Total_Energy_ev -3056.14024

PM7_Electronic_Energy_ev -17892.34819

PM7_Dipole_Debye 7.43858

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 231.44

PM7_COSMO_Volue_cubic_ang 243.09

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 3.098265600211528

OPENEYE_Name 4-hydroxy-9-methoxy-furo[3,2-g]chromen-7-one

SMILES c1coc2c1c(c3c(c2OC)oc(=O)cc3)O

Canonical_SMILES COc1c2oc(=O)ccc2c(c2c1occ2)O

InChI 1/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3

InChI_3D 1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3

AuxInfo 1/0/N:12,9,10,1,2,4,3,11,7,5,6,8,13,16,17,14,15/rA:25nCCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;d11;s2s5;s6s11;s7;s8s12;s1;s2;s9;s10;s12;s12;s12;s16;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;1.7428,3.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6085,-1.5114,0;2.6093,2.5028,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;1.4932,2.5687,0;1.9923,3.4352,0;1.3095,3.2515,0;3.0412,-1.7619,0;

Duplicates ChEBI2082

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2082.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2082.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2082.sdf

Formula	C₁₂H₈O₅
MW	232.19
InChIKey	XPFCGZWOHNGDSP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.2534
PSA	72.81
MR	60.771
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.20809
PM7_Total_Energy_ev	-3056.14024
PM7_Electronic_Energy_ev	-17892.34819
PM7_Dipole_Debye	7.43858
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	231.44
PM7_COSMO_Volue_cubic_ang	243.09
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	3.098265600211528
OPENEYE_Name	4-hydroxy-9-methoxy-furo[3,2-g]chromen-7-one
SMILES	c1coc2c1c(c3c(c2OC)oc(=O)cc3)O
Canonical_SMILES	COc1c2oc(=O)ccc2c(c2c1occ2)O
InChI	1/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3
InChI_3D	1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3
AuxInfo	1/0/N:12,9,10,1,2,4,3,11,7,5,6,8,13,16,17,14,15/rA:25nCCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;d11;s2s5;s6s11;s7;s8s12;s1;s2;s9;s10;s12;s12;s12;s16;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;1.7428,3.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6085,-1.5114,0;2.6093,2.5028,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;1.4932,2.5687,0;1.9923,3.4352,0;1.3095,3.2515,0;3.0412,-1.7619,0;
Duplicates	ChEBI2082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2082.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2082.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2082.sdf